J098-0085 Screening compound: 5-methanesulfonyl-N-[2-(phenylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

J098-0085 Screening compound: 5-methanesulfonyl-N-[2-(phenylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide
J098-0085 Screening compound: 5-methanesulfonyl-N-[2-(phenylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0085
5-methanesulfonyl-N-[2-(phenylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

J098-0085

Molecular Formula

C19H22N2O4S2 (C19 H22 N2 O4 S2)

Compound Name

5-methanesulfonyl-N-[2-(phenylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

IUPAC name

5-methanesulfonyl-N-[2-(phenylsulfanyl)ethyl]-2345-tetrahydro-15-benzoxazepine-2-carboxamide

SMILES

CS(N(CC1)c(cccc2)c2OC1C(NCCSc1ccccc1)=O)(=O)=O

InChI

InChI=1S/C19H22N2O4S2/c1-27(23,24)21-13-11-18(25-17-10-6-5-9-16(17)21)19(22)20-12-14-26-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,20,22)/t18-/m1/s1

InChI Key

UZKWIQBBYVBTHU-GOSISDBHSA-N

MDL Number (MFCD)

MFCD13984210

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.366

Distribution Coefficient, logD

2.366

Water Solubility, LogSw

-2.78

Polar Surface Area

62.808

Acid Dissociation Constant (pKa)

14.41

Base Dissociation Constant (pKb)

4.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

J098-0085 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

KRAS-Targeted Library (16000 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J098-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0085?
Check Price and Availability of J098-0085, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J098-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0085
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of J098-0085 available by request